1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide

C25H26N2O3 — CID 9082177

IUPAC1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCC(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C25H26N2O3/c1-2-22-21(20-10-6-7-11-23(20)30-22)12-13-24(28)27-16-14-18(15-17-27)25(29)26-19-8-4-3-5-9-19/h3-13,18H,2,14-17H2,1H3,(H,26,29)/b13-12+
InChIKeyVFRGAHMXDHXXBC-OUKQBFOZSA-N
MW402.49 g/mol
LogP4.89
Rot. Bonds5

About 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide

1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 9082177) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID9082177
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCC(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C25H26N2O3/c1-2-22-21(20-10-6-7-11-23(20)30-22)12-13-24(28)27-16-14-18(15-17-27)25(29)26-19-8-4-3-5-9-19/h3-13,18H,2,14-17H2,1H3,(H,26,29)/b13-12+
InChIKeyVFRGAHMXDHXXBC-OUKQBFOZSA-N
XLogP4.89
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 126771759
2-[1-[(Z)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 94215468
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082847
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 24652476
(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 8530294
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 95266560
N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674275
methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084231
N-ethyl-2-[4-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide
CID 55912690
(E)-N-(4-acetamidophenyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 26273248
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide (CID 9082177) is 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide is CCc1oc2ccccc2c1/C=C/C(=O)N1CCC(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is VFRGAHMXDHXXBC-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-2-22-21(20-10-6-7-11-23(20)30-22)12-13-24(28)27-16-14-18(15-17-27)25(29)26-19-8-4-3-5-9-19/h3-13,18H,2,14-17H2,1H3,(H,26,29)/b13-12+.
What are the key properties of 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 9082177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).